2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide

C21H27Cl2N3O6S2 — CID 133240550

IUPAC2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
SMILESCCC(C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27Cl2N3O6S2/c1-5-20(26(33(4,28)29)17-13-15(22)12-16(23)14-17)21(27)24-10-11-32-18-6-8-19(9-7-18)34(30,31)25(2)3/h6-9,12-14,20H,5,10-11H2,1-4H3,(H,24,27)
InChIKeyXFTJDJJGFOKRKW-UHFFFAOYSA-N
MW552.50 g/mol
LogP2.98
Rot. Bonds11

About 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide

2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide (PubChem CID 133240550) has the molecular formula C21H27Cl2N3O6S2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide.

Molecular Properties

Compound Name2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
PubChem CID133240550
Molecular FormulaC21H27Cl2N3O6S2
Molecular Weight552.50 g/mol
Exact Mass551.07
IUPAC Name2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
SMILESCCC(C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27Cl2N3O6S2/c1-5-20(26(33(4,28)29)17-13-15(22)12-16(23)14-17)21(27)24-10-11-32-18-6-8-19(9-7-18)34(30,31)25(2)3/h6-9,12-14,20H,5,10-11H2,1-4H3,(H,24,27)
InChIKeyXFTJDJJGFOKRKW-UHFFFAOYSA-N
XLogP2.98
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
CID 133240470
2-(3-chlorophenoxy)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
CID 133240477
2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide
CID 133229529
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
CID 133234719
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-ethylphenoxy)ethyl]butanamide
CID 133229549
2-(4-chlorophenyl)sulfanyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
CID 133240493
N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2-(3-methylphenoxy)butanamide
CID 133240484
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229474
N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 133240541
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229475
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133252110
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenoxyethyl)butanamide
CID 133229509

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide?
The IUPAC name of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide (CID 133240550) is 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide.
What is the SMILES notation for 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide?
The canonical SMILES for 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide is CCC(C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide?
The InChIKey is XFTJDJJGFOKRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O6S2/c1-5-20(26(33(4,28)29)17-13-15(22)12-16(23)14-17)21(27)24-10-11-32-18-6-8-19(9-7-18)34(30,31)25(2)3/h6-9,12-14,20H,5,10-11H2,1-4H3,(H,24,27).
What are the key properties of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide?
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide has a molecular weight of 552.50 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide is sourced from PubChem (CID 133240550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).